3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine

C15H19N5S — CID 114353253

IUPAC3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H19N5S/c1-11(2)16-10-6-9-13-19-20-14(17-18-15(20)21-13)12-7-4-3-5-8-12/h3-5,7-8,11,16H,6,9-10H2,1-2H3
InChIKeyKUNMAZLZJBNQCG-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.78
Rot. Bonds6

About 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine

3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine (PubChem CID 114353253) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
PubChem CID114353253
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H19N5S/c1-11(2)16-10-6-9-13-19-20-14(17-18-15(20)21-13)12-7-4-3-5-8-12/h3-5,7-8,11,16H,6,9-10H2,1-2H3
InChIKeyKUNMAZLZJBNQCG-UHFFFAOYSA-N
XLogP2.78
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]propan-2-amine
CID 114353197
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690
3-(4-methylphenyl)-6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71820965
N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114352901
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]propan-2-amine
CID 114352100
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
CID 114353324
5-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114353152
1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114353230
1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol
CID 114356323
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine
CID 114353248
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 114353256

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine (CID 114353253) is 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine?
The InChIKey is KUNMAZLZJBNQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-11(2)16-10-6-9-13-19-20-14(17-18-15(20)21-13)12-7-4-3-5-8-12/h3-5,7-8,11,16H,6,9-10H2,1-2H3.
What are the key properties of 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine?
3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine has a molecular weight of 301.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 114353253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).